1-[(2-chloro-6-fluorophenyl)methyl]-5-{1H,4H,5H,6H-cyclopenta[c]pyrazol-3-yl}-3-methyl-1H-1,2,4-triazole

• ChemBase编号: 454377
• 分子式: C16H15ClFN5
• 平均质量: 331.7752032
• 单一同位素质量: 331.10000141
• SMILES: c1(c2n[nH]c3c2CCC3)n(nc(n1)C)Cc1c(Cl)cccc1F
• Canonical SMILES: Cc1nc(n(n1)Cc1c(F)cccc1Cl)c1n[nH]c2c1CCC2
• InChI: InChI=1S/C16H15ClFN5/c1-9-19-16(15-10-4-2-7-14(10)20-21-15)23(22-9)8-11-12(17)5-3-6-13(11)18/h3,5-6H,2,4,7-8H2,1H3,(H,20,21)
• InChIKey: QWVQPXVQCRNYOX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(2-chloro-6-fluorophenyl)methyl]-5-{1H,4H,5H,6H-cyclopenta[c]pyrazol-3-yl}-3-methyl-1H-1,2,4-triazole
• IUPAC传统名: 1-[(2-chloro-6-fluorophenyl)methyl]-5-{1H,4H,5H,6H-cyclopenta[c]pyrazol-3-yl}-3-methyl-1,2,4-triazole
• 别名: 3-[1-(2-chloro-6-fluorobenzyl)-3-methyl-1H-1,2,4-triazol-5-yl]-1,4,5,6-tetrahydrocyclopenta[c]pyrazole

理论计算性质

JChem

• Acid pKa: 15.053018
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 4.046837
• LogD (pH = 7.4): 4.046858
• Log P: 4.0468583
• 摩尔折射率: 109.7234 cm^3
• 极化性: 32.6788 Å^3
• 极化表面积: 59.39 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.84
• LOG S: -4.04
• 极化表面积: 59.39 Å^2
• 可自由旋转的化学键: 3